ChemSpider 2D Image | Methyl 4-[(cyclohexylcarbonyl)oxy]-3-methoxybenzoate | C16H20O5

Methyl 4-[(cyclohexylcarbonyl)oxy]-3-methoxybenzoate

  • Molecular FormulaC16H20O5
  • Average mass292.327 Da
  • Monoisotopic mass292.131073 Da
  • ChemSpider ID732293

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(Cyclohexylcarbonyl)oxy]-3-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(cyclohexylcarbonyl)oxy]-3-methoxy-, methyl ester [ACD/Index Name]
Methyl 4-[(cyclohexylcarbonyl)oxy]-3-methoxybenzoate [ACD/IUPAC Name]
Methyl-4-[(cyclohexylcarbonyl)oxy]-3-methoxybenzoat [German] [ACD/IUPAC Name]
791802-77-2 [RN]
AC1LHHX2
AGN-PC-0JWTCU
AJLLXSIMQVCLSG-UHFFFAOYSA-N
MCULE-5448708163
methyl 4-((cyclohexanecarbonyl)oxy)-3-methoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43163288 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 392.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 171.6±23.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 350.02
    ACD/KOC (pH 5.5): 2304.98
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 350.02
    ACD/KOC (pH 7.4): 2304.98
    Polar Surface Area: 62 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 251.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  355.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  42.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.79E-005  (Modified Grain method)
        Subcooled liquid VP: 9.87E-005 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  8.117
           log Kow used: 3.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  54.539 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.49E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.218E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.78  (KowWin est)
      Log Kaw used:  -5.736  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.516
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0886
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7754  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9610  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8617
       Biowin6 (MITI Non-Linear Model):   0.8524
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3518
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0132 Pa (9.87E-005 mm Hg)
      Log Koa (Koawin est  ): 9.516
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000228 
           Octanol/air (Koa) model:  0.000805 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00817 
           Mackay model           :  0.0179 
           Octanol/air (Koa) model:  0.0605 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.5158 E-12 cm3/molecule-sec
          Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.255 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  575.7
          Log Koc:  2.760 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.200E-001  L/mol-sec
      Kb Half-Life at pH 8:      19.100  days   
      Kb Half-Life at pH 7:     191.004  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.207 (BCF = 161.1)
           log Kow used: 3.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.23E+004  hours   (929 days)
        Half-Life from Model Lake : 2.434E+005  hours   (1.014E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              21.12  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    20.87  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.507           20.5         1000       
       Water     18.5            360          1000       
       Soil      79.6            720          1000       
       Sediment  1.47            3.24e+003    0          
         Persistence Time: 653 hr
    
    
    
    
                        

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